methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate

C18H18FN3O4 — CID 95127053

IUPACmethyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc3cccc(F)c3n2)[C@@H](C)C1=O
InChIInChI=1S/C18H18FN3O4/c1-11-17(24)21(10-15(23)26-2)8-9-22(11)18(25)14-7-6-12-4-3-5-13(19)16(12)20-14/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyXLTQNNXRAQATIC-NSHDSACASA-N
MW359.36 g/mol
LogP1.22
Rot. Bonds3

About methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate

methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate (PubChem CID 95127053) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate
PubChem CID95127053
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Namemethyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc3cccc(F)c3n2)[C@@H](C)C1=O
InChIInChI=1S/C18H18FN3O4/c1-11-17(24)21(10-15(23)26-2)8-9-22(11)18(25)14-7-6-12-4-3-5-13(19)16(12)20-14/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyXLTQNNXRAQATIC-NSHDSACASA-N
XLogP1.22
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-methyl-2-oxo-4-(2-phenylpyrimidine-5-carbonyl)piperazin-1-yl]acetate
CID 50948903
ethyl 2-[1-(8-fluoroquinoline-2-carbonyl)piperidin-2-yl]acetate
CID 70729052
1-[3-ethyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172887326
methyl 2-[3-methyl-4-[4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonyl]-2-oxopiperazin-1-yl]acetate
CID 172658094
methyl 2-[(3S)-3-methyl-2-oxo-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl]acetate
CID 95539511
(8-fluoroquinolin-2-yl)-[(3R)-3-propoxypiperidin-1-yl]methanone
CID 97149570
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697538
(8-fluoroquinolin-2-yl)-[(5S)-3-(methoxymethyl)-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164700148
methyl 8-fluoroquinoline-2-carboxylate;2,2,2-trifluoroacetic acid
CID 175906706
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-(8-fluoroquinolin-2-yl)methanone
CID 70781091
[(2S)-1-(8-fluoroquinoline-2-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 70739483
(9aR)-2-(8-fluoroquinoline-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 95131147

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate (CID 95127053) is methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2ccc3cccc(F)c3n2)[C@@H](C)C1=O.
What is the InChIKey of methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate?
The InChIKey is XLTQNNXRAQATIC-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-11-17(24)21(10-15(23)26-2)8-9-22(11)18(25)14-7-6-12-4-3-5-13(19)16(12)20-14/h3-7,11H,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate?
methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate has a molecular weight of 359.36 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-4-(8-fluoroquinoline-2-carbonyl)-3-methyl-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 95127053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).